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Information card for entry 2236207
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| Coordinates | 2236207.cif |
|---|---|
| Structure factors | 2236207.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4- triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one |
|---|---|
| Formula | C13 H11 N3 O3 S |
| Calculated formula | C13 H11 N3 O3 S |
| SMILES | S1c2n(ncn2)C(=O)/C1=C/c1cccc(OC)c1OC |
| Title of publication | 5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4-triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one |
| Authors of publication | Guo, Lu; Lin, Gao-Tong; Wang, Jia; Ni, Li; Ge, Ren-Shan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3139 |
| a | 11.5904 ± 0.0013 Å |
| b | 7.057 ± 0.0008 Å |
| c | 16.4519 ± 0.0018 Å |
| α | 90° |
| β | 107.445 ± 0.002° |
| γ | 90° |
| Cell volume | 1283.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236207.cif 2236207.hkl |
| 181284 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236207.cif 2236207.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236207.cif 2236207.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236207.cif 2236207.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236207.cif 2236207.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236207.cif 2236207.hkl |
| 69776 | 2012-12-21 | cif/ Adding structures of 2236207 via cif-deposit CGI script. |
2236207.cif |
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Users of the data should acknowledge the original authors of the
structural data.